TURBOMOLE 7.3 1 Jul 2018 at 20:38:15 login01.lawrence Memory allocated for RIDFT: 928 MiB 2022-11-18T20:08:16.676 u 1 u def-TZVP u def-ecp c 2-10 c def2-TZVP b 11-13 b def2-TZVP h 14-37 h def2-TZVP uhf dft pbe0 m4 rij u b c h def-TZVP def2-TZVP def2-TZVP def2-TZVP 10s9p5d4f1g 5s3p2d1f 5s3p2d1f 3s1p 378.5582099999998 AuxInfo=1/0/N:8,9,10,3,7,5,2,4,6;11;12;13;1/E:(1,2,3)(4,5,6)(7,8,9);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.3;3*1-1;/rA:37UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s8;s8;s8;s10;s10;s10;s9;s9;s9;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; c1 c1(z) u c b h 1 9 3 24 168 46 46 8 99 31 31 6 def-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) c1 c1(z) u c b h 1 9 3 24 168 46 46 8 99 31 31 6 def-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) u c b h 1 9 3 24 168 46 46 8 99 31 31 6 def-TZVP def2-TZVP def2-TZVP def2-TZVP [10s9p5d4f1g|14s13p10d8f1g] [5s3p2d1f|11s6p2d1f] [5s3p2d1f|11s6p2d1f] [3s1p|5s1p] c1 c1(z) c1 c1(z) rdgrad node043.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 Local memory allocated for RDGRAD: 6 MiB statpt node043.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2022-11-18T20:08:42.509 378.5582099999998 AuxInfo=1/0/N:8,9,10,3,7,5,2,4,6;11;12;13;1/E:(1,2,3)(4,5,6)(7,8,9);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.3;3*1-1;/rA:37UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s8;s8;s8;s10;s10;s10;s9;s9;s9;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.81632186 -0.00362643 -0.05443546 -0.59390015 -0.00261834 -0.03956743 ridft node043.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2022-11-18T20:08:44.334 378.5582099999998 AuxInfo=1/0/N:8,9,10,3,7,5,2,4,6;11;12;13;1/E:(1,2,3)(4,5,6)(7,8,9);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.3;3*1-1;/rA:37UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s8;s8;s8;s10;s10;s10;s9;s9;s9;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.81625371 -0.00364705 -0.05444748 -0.59384346 -0.00263547 -0.03957858 rdgrad node043.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2022-11-18T20:08:16.676 Local memory allocated for RDGRAD: 6 MiB statpt node043.lawrence TURBOMOLE 1 Jul 2018 at 20:38:15 7.3 2022-11-18T20:08:42.509 378.5582099999998 AuxInfo=1/0/N:8,9,10,3,7,5,2,4,6;11;12;13;1/E:(1,2,3)(4,5,6)(7,8,9);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.3;3*1-1;/rA:37UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s8;s8;s8;s10;s10;s10;s9;s9;s9;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.81632186 -0.00362643 -0.05443546 -0.59390015 -0.00261834 -0.03956743 ridft node043.lawrence TURBOMOLE 9 Jul 2018 at 10:31:25 7.3 2022-11-18T20:08:44.334 378.5582099999998 AuxInfo=1/0/N:8,9,10,3,7,5,2,4,6;11;12;13;1/E:(1,2,3)(4,5,6)(7,8,9);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.3;3*1-1;/rA:37UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s8;s8;s8;s10;s10;s10;s9;s9;s9;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.81625371 -0.00364705 -0.05444748 -0.59384346 -0.00263547 -0.03957858 force node031.lawrence TURBOMOLE 4 Jul 2018 at 18:12:42 7.3 2022-11-19T21:34:28.067 378.5582099999998 AuxInfo=1/0/N:8,9,10,3,7,5,2,4,6;11;12;13;1/E:(1,2,3)(4,5,6)(7,8,9);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.3;3*1-1;/rA:37UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s8;s8;s8;s10;s10;s10;s9;s9;s9;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -0.81625371 -0.00364705 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1477.54 1481.88 1499.82 1499.93 1612.93 1613.05 2231.97 2233.17 2235.32 2243.30 2251.86 2252.06 2282.44 2282.92 2292.80 2620.66 2620.81 2623.10 3053.27 3053.35 3053.59 3126.38 3126.44 3126.61 3158.66 3158.78 3158.89 3197.38 3197.50 3199.36 0.00000 0.00000 0.00000 0.00000 0.00000 0 0.00702 0.24328 0.19931 0.83991 0.72526 0.23488 2.06890 1.96716 1.70323 0.11068 0.15436 6.72548 0.01291 1.91398 0.06230 0.10607 0.01774 0.01652 0.01792 0.03366 80.63059 81.65007 58.56511 0.63820 0.78036 0.59258 1.13164 0.88007 0.01834 0.11722 0.10125 0.29512 0.00043 0.13516 0.12761 1.41364 18.57287 0.14321 0.16008 0.87393 0.89871 0.03088 3.84362 3.59404 0.41773 6.41463 6.48440 38.91416 0.19358 0.42718 0.33192 2.71433 1.58231 15.01427 0.13428 0.11968 222.41043 224.33796 154.38735 0.10356 10.18713 10.42053 0.21171 0.34819 0.39016 0.00070 1.31828 0.33059 10.01888 10.17060 1.17251 1.48320 1.51881 8.44691 0.81583 0.79645 14.70143 30.17338 29.49212 26.41403 26.77568 32.41962 21.80335 22.72496 113.26445 121.64877 117.68543 42.69816 44.04599 33.38096 182.21136 181.61155 94.04203 10.24716 10.28067 14.05979 1.01280 2.57840 6.11163 0.46939 5.48722 5.17425 0.74437 0.71720 0.00764 1.0 1.0 298.1 298.1 -908.5049108024 0.3030255 0.30039989826 2022-11-20T01:52:27.081 378.5582099999998 AuxInfo=1/0/N:8,9,10,3,7,5,2,4,6;11;12;13;1/E:(1,2,3)(4,5,6)(7,8,9);;;;/CRV:4.3,5.3,6.3,7.3,8.3,9.3;3*1-1;/rA:37UC3C3C3C3C3C3CCCB5B5B5HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s6;s1;s1;s1;s8;s8;s8;s10;s10;s10;s9;s9;s9;s12;s12;s12;s12;s11;s11;s11;s11;s13;s13;s13;s13;s3;s5;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; a 615 64 615 64 yes 0.0000002 0.0000010 yes 0.0000558 0.0005000 yes 0.0000064 0.0005000 yes 0.0002740 0.0010000 yes 0.0000331 0.0001000 a 615 64 615 64 60a|61a|62a|63a|64a|65a|66a|67a|68a|69a -0.31200 -0.31195 -0.20217 -0.19021 -0.19018 -0.06169 -0.06164 -0.04296 -0.01950 -0.00779 -8.4900 -8.4887 -5.5012 -5.1760 -5.1750 -1.6786 -1.6773 -1.1689 -0.5305 -0.2121 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 57a|58a|59a|60a|61a|62a|63a|64a|65a|66a -0.32896 -0.32391 -0.32387 -0.30792 -0.30784 -0.07109 -0.07099 -0.01588 -0.00482 0.01202 -8.9516 -8.8142 -8.8131 -8.3790 -8.3769 -1.9345 -1.9318 -0.4322 -0.1313 0.3269 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.75833784 125.000000 -125.000000 0.000000 3.000000 13.362354 -10.230594 3.131760 0.071765 -0.056446 0.015320 0.914670 -0.704197 0.210473 7.9782 -93.915514 5.832026 1067.204145 -1164.980763 -97.776618 891.444112 -983.412055 -91.967943 892.420939 -984.422921 -92.001981 1.019794 -1.044981 -0.025188 11.991372 -12.385530 -0.394158 -0.103010 0.114443 0.011433 a 615 64 615 64 yes 0.0000002 0.0000010 yes 0.0000558 0.0005000 yes 0.0000064 0.0005000 yes 0.0002740 0.0010000 yes 0.0000331 0.0001000 a 615 64 615 64 60a|61a|62a|63a|64a|65a|66a|67a|68a|69a -0.31200 -0.31195 -0.20217 -0.19021 -0.19018 -0.06169 -0.06164 -0.04296 -0.01950 -0.00779 -8.4900 -8.4887 -5.5012 -5.1760 -5.1750 -1.6786 -1.6773 -1.1689 -0.5305 -0.2121 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 alpha 57a|58a|59a|60a|61a|62a|63a|64a|65a|66a -0.32896 -0.32391 -0.32387 -0.30792 -0.30784 -0.07109 -0.07099 -0.01588 -0.00482 0.01202 -8.9516 -8.8142 -8.8131 -8.3790 -8.3769 -1.9345 -1.9318 -0.4322 -0.1313 0.3269 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 beta 3.75833784 125.000000 -125.000000 0.000000 3.000000 13.362354 -10.230594 3.131760 0.071765 -0.056446 0.015320 0.914670 -0.704197 0.210473 7.9782 -93.915514 5.832026 1067.204145 -1164.980763 -97.776618 891.444112 -983.412055 -91.967943 892.420939 -984.422921 -92.001981 1.019794 -1.044981 -0.025188 11.991372 -12.385530 -0.394158 -0.103010 0.114443 0.011433 a 615 64 615 64 298.15 1.0 0.252816584846 0.32007233993 0.60059 0.321016921834 -908.252094217554 105 alpha a 1-64 beta a 1-61